(5Z,9E)-9-ethylidene-5,6,7,7,8,8-hexamethyldodeca-5,11-dien-1-yne

C20H32 — CID 59970598

IUPAC(5Z,9E)-9-ethylidene-5,6,7,7,8,8-hexamethyldodeca-5,11-dien-1-yne
SMILESC#CCC/C(C)=C(/C)C(C)(C)C(C)(C)/C(=C/C)CC=C
InChIInChI=1S/C20H32/c1-10-13-15-16(4)17(5)19(6,7)20(8,9)18(12-3)14-11-2/h1,11-12H,2,13-15H2,3-9H3/b17-16-,18-12+
InChIKeyQDHATMZGHQLUJX-JFXMLQPQSA-N
MW272.48 g/mol
LogP6.31
Rot. Bonds7

About (5Z,9E)-9-ethylidene-5,6,7,7,8,8-hexamethyldodeca-5,11-dien-1-yne

(5Z,9E)-9-ethylidene-5,6,7,7,8,8-hexamethyldodeca-5,11-dien-1-yne (PubChem CID 59970598) has the molecular formula C20H32 and a molecular weight of 272.48 g/mol. Its IUPAC name is (5Z,9E)-9-ethylidene-5,6,7,7,8,8-hexamethyldodeca-5,11-dien-1-yne.

Molecular Properties

Compound Name(5Z,9E)-9-ethylidene-5,6,7,7,8,8-hexamethyldodeca-5,11-dien-1-yne
PubChem CID59970598
Molecular FormulaC20H32
Molecular Weight272.48 g/mol
Exact Mass272.25
IUPAC Name(5Z,9E)-9-ethylidene-5,6,7,7,8,8-hexamethyldodeca-5,11-dien-1-yne
SMILESC#CCC/C(C)=C(/C)C(C)(C)C(C)(C)/C(=C/C)CC=C
InChIInChI=1S/C20H32/c1-10-13-15-16(4)17(5)19(6,7)20(8,9)18(12-3)14-11-2/h1,11-12H,2,13-15H2,3-9H3/b17-16-,18-12+
InChIKeyQDHATMZGHQLUJX-JFXMLQPQSA-N
XLogP6.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.48
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z,9E)-9-ethylidene-5,6,7,7,8,8-hexamethyldodeca-5,11-dien-1-yne?
The IUPAC name of (5Z,9E)-9-ethylidene-5,6,7,7,8,8-hexamethyldodeca-5,11-dien-1-yne (CID 59970598) is (5Z,9E)-9-ethylidene-5,6,7,7,8,8-hexamethyldodeca-5,11-dien-1-yne.
What is the SMILES notation for (5Z,9E)-9-ethylidene-5,6,7,7,8,8-hexamethyldodeca-5,11-dien-1-yne?
The canonical SMILES for (5Z,9E)-9-ethylidene-5,6,7,7,8,8-hexamethyldodeca-5,11-dien-1-yne is C#CCC/C(C)=C(/C)C(C)(C)C(C)(C)/C(=C/C)CC=C.
What is the InChIKey of (5Z,9E)-9-ethylidene-5,6,7,7,8,8-hexamethyldodeca-5,11-dien-1-yne?
The InChIKey is QDHATMZGHQLUJX-JFXMLQPQSA-N. The full InChI is InChI=1S/C20H32/c1-10-13-15-16(4)17(5)19(6,7)20(8,9)18(12-3)14-11-2/h1,11-12H,2,13-15H2,3-9H3/b17-16-,18-12+.
What are the key properties of (5Z,9E)-9-ethylidene-5,6,7,7,8,8-hexamethyldodeca-5,11-dien-1-yne?
(5Z,9E)-9-ethylidene-5,6,7,7,8,8-hexamethyldodeca-5,11-dien-1-yne has a molecular weight of 272.48 g/mol, XLogP of 6.31, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z,9E)-9-ethylidene-5,6,7,7,8,8-hexamethyldodeca-5,11-dien-1-yne is sourced from PubChem (CID 59970598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).